BioLiP

PDB

BioLiP

PDB CCD ID:

QIU

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O3

InChI:

InChI=1S/C17H17NO3/c1-12(19)18-9-8-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(20)21/h2-7,10-11H,8-9H2,1H3,(H,18,19)(H,20,21)

InChIKey:

VSVONDXWDQOLJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.6	CC(=O)NCCc1cccc(c1)c2cccc(c2)C(=O)O

Name:

3-[3-(2-acetamidoethyl)phenyl]benzoic acid

ChEMBL:

CHEMBL4169572

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).